(2S)-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonyl-pyrrolidin-2-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonyl-pyrrolidin-2-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonyl-pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid CAS Name: (2S)-2-[[[(2S,4R)-4-(tert-butylthio)-1-(3-cyanophenyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridinyl)-oxomethyl]amino]phenyl]propanoic acid IUPAC Name: (2S)-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid Traditional Name: (2S)-2-[[(2S,4R)-4-(tert-butylthio)-1-(3-cyanophenyl)sulfonyl-prolyl]amino]-3-[4-[(3,5-dichloroisonicotinoyl)amino]phenyl]propionic acid Formula: C31H31Cl2N5O6S2 MolecularWeight: 704.64374

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SC1CC(N(C1)S(=O)(=O)C2=CC=CC(=C2)C#N)C(=O)NC(CC3=CC=C(C=C3)NC(=O)C4=C(C=NC=C4Cl)Cl)C(=O)O

Isomeric SMILES

CC(C)(C)S[C@@H]1C[C@H](N(C1)S(=O)(=O)C2=CC=CC(=C2)C#N)C(=O)N[C@@H](CC3=CC=C(C=C3)NC(=O)C4=C(C=NC=C4Cl)Cl)C(=O)O

InChI

InChI=1S/C31H31Cl2N5O6S2/c1-31(2,3)45-21-13-26(38(17-21)46(43,44)22-6-4-5-19(11-22)14-34)28(39)37-25(30(41)42)12-18-7-9-20(10-8-18)36-29(40)27-23(32)15-35-16-24(27)33/h4-11,15-16,21,25-26H,12-13,17H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t21-,25+,26+/m1/s1